LMST03020608
  LIPID_MAPS_STRUCTURE_DATABASE

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.9816   10.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   10.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   10.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970    9.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823    9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   10.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    8.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   11.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120   11.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848   11.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   11.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6271   11.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3421   11.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    7.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    5.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    5.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   11.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7722   11.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   10.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3421   12.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7722   10.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    8.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   12.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  6  0  0  0
 22 25  1  1  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 16 29  2  0  0  0  0
 23 30  2  0  0  0  0
 26 31  1  0  0  0  0
  4 32  1  6  0  0  0
 11 33  1  1  0  0  0
M  END
> <LM_ID>
LMST03020608

> <COMMON_NAME>
1,25-Dihydroxy-24-oxo-16-ene-vitamin D3

> <SYSTEMATIC_NAME>
(5Z,7E,16Z)-(1S,3R)-24-oxo-9,10-seco-5,7,10(19),16-cholestatetraen-1,3,25-triol

> <FORMULA>
C27H40O4

> <MASS>
428.29

> <CATEGORY>
Sterol Lipids [ST]

> <MAIN_CLASS>
Secosteroids [ST03]

> <SUB_CLASS>
Vitamin D3 and derivatives [ST0302]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OBBXJSBOXKFENG-KTCSXPHBSA-N

> <INCHI>
InChI=1S/C27H40O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/m1/s1

> <SMILES>
C1C[C@]2(C)C([C@]([H])(C)CCC(=O)C(O)(C)C)=CC[C@@]2([H])/C(=C/C=C2\C(=C)[C@@H](O)C[C@H](O)C\2)/C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
156186

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9954323

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$